2-[1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 624035
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-4-7-24-11-15(20-17(24)10-13)18(26)23-8-5-14(6-9-23)25-12-16(21-22-25)19(2,3)27/h4,7,10-12,14,27H,5-6,8-9H2,1-3H3
• InChIKey: RUJQSXYABVEAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-(1-{1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1245315
• LogD (pH = 7.4): 1.1292715
• Log P: 1.1293325
• 摩尔折射率: 113.7597 cm^3
• 极化性: 38.071564 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 3